CID 14521010

3-o-galloylepiafzelechin-(4beta->6)-epigallocatechin-3-o-gallate

Structural Information

Molecular Formula
C44H34O20
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H,13H2
InChIKey
BZQGRVQEWHQYDX-UHFFFAOYSA-N
Compound name
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

882.16437 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.17165 275.7
[M+Na]+ 905.15359 285.0
[M-H]- 881.15709 278.6
[M+NH4]+ 900.19819 280.7
[M+K]+ 921.12753 276.0
[M+H-H2O]+ 865.16163 266.0
[M+HCOO]- 927.16257 281.6
[M+CH3COO]- 941.17822 284.4
[M+Na-2H]- 903.13904 301.1
[M]+ 882.16382 301.5
[M]- 882.16492 301.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe